Structure of molecule 11827

Molecule card · MolClass #11827

254

254: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID
11827
InChIKey
HKSZLNNOFSGOKW-FYTWVXJKSA-N
Canonical SMILES
CNC1CC5OC(C)(C1(OC))n8c2ccccc2c7c3CNC(=O)c3c6c4ccccc4n5c6c78
Standard InChI
InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
Stored Murcko scaffold
O1C2n3c4ccccc4c5c6[CH]NCc6c7c8ccccc8n(c7c53)C1CCC2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
69.45 Ų
CDK 2.12 · 2026-08-19
Molecular weight
466.532 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.629
CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • BetaCell Transdifferentiation

    Dataset #11 · 254